REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2rdm_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAVTILLADD EAILLLDFES TLTDAGFLVT AVSSGAKAIE XLKSGAAIDG DATA SEQUENCE VVTDIRFCQP PDGWQVARVA REIDPNXPIV YISGHAALEW ASNGVPDSII DATA SEQUENCE LEKPFTSAQL ITAVSQLLNA RE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.605 176.600 0.008 0.000 1.382 2 E CA 0.000 56.405 56.400 0.008 0.000 0.976 2 E CB 0.000 29.707 29.700 0.012 0.000 0.812 3 A N -0.049 122.781 122.820 0.017 0.000 2.564 3 A HA 0.694 5.014 4.320 0.000 0.000 0.288 3 A C -1.324 176.288 177.584 0.046 0.000 1.164 3 A CA -0.639 51.411 52.037 0.022 0.000 0.712 3 A CB 1.908 20.924 19.000 0.026 0.000 1.303 3 A HN 0.420 nan 8.150 nan 0.000 0.418 4 V N 1.529 121.487 119.914 0.073 0.000 2.350 4 V HA 0.488 4.608 4.120 0.000 0.000 0.276 4 V C -0.118 176.097 176.094 0.201 0.000 1.028 4 V CA -0.168 62.220 62.300 0.147 0.000 0.860 4 V CB 0.910 32.866 31.823 0.221 0.000 0.990 4 V HN 0.835 nan 8.190 nan 0.000 0.453 5 T N 6.496 121.127 114.554 0.128 0.000 2.794 5 T HA 0.584 4.934 4.350 0.000 0.000 0.280 5 T C -0.288 174.439 174.700 0.045 0.000 0.987 5 T CA -0.329 61.828 62.100 0.095 0.000 0.993 5 T CB 1.083 69.984 68.868 0.054 0.000 0.939 5 T HN 0.278 nan 8.240 nan 0.000 0.449 6 I N 3.836 124.413 120.570 0.011 0.000 2.354 6 I HA 0.340 4.510 4.170 0.000 0.000 0.292 6 I C -0.184 175.910 176.117 -0.037 0.000 0.989 6 I CA -1.134 60.121 61.300 -0.075 0.000 1.188 6 I CB 1.303 39.182 38.000 -0.202 0.000 1.342 6 I HN 0.472 nan 8.210 nan 0.000 0.457 7 L N 7.924 129.123 121.223 -0.041 0.000 2.281 7 L HA 0.445 4.785 4.340 0.000 0.000 0.285 7 L C -0.856 176.002 176.870 -0.021 0.000 1.074 7 L CA -0.113 54.715 54.840 -0.021 0.000 0.817 7 L CB 0.944 42.990 42.059 -0.022 0.000 1.168 7 L HN 0.515 nan 8.230 nan 0.000 0.434 8 L N 5.859 127.089 121.223 0.012 0.000 2.356 8 L HA 0.875 5.216 4.340 0.000 0.000 0.277 8 L C -0.834 176.089 176.870 0.088 0.000 0.996 8 L CA -0.175 54.691 54.840 0.044 0.000 0.822 8 L CB 1.564 43.665 42.059 0.070 0.000 1.256 8 L HN 0.743 nan 8.230 nan 0.000 0.413 9 A N 4.194 127.097 122.820 0.138 0.000 2.375 9 A HA 0.723 5.043 4.320 0.000 0.000 0.291 9 A C -1.451 176.361 177.584 0.379 0.000 1.160 9 A CA -0.447 51.727 52.037 0.228 0.000 0.747 9 A CB 0.667 19.797 19.000 0.216 0.000 1.170 9 A HN 0.677 nan 8.150 nan 0.000 0.458 10 D N 2.176 122.795 120.400 0.364 0.000 2.937 10 D HA 0.165 4.805 4.640 0.000 0.000 0.215 10 D C -0.770 175.683 176.300 0.256 0.000 1.274 10 D CA -0.197 53.982 54.000 0.298 0.000 0.869 10 D CB 1.908 42.870 40.800 0.270 0.000 1.675 10 D HN 0.500 nan 8.370 nan 0.000 0.538 11 D N 1.645 122.184 120.400 0.231 0.000 2.340 11 D HA -0.008 4.632 4.640 0.000 0.000 0.220 11 D C -0.217 176.128 176.300 0.076 0.000 1.039 11 D CA 0.296 54.408 54.000 0.186 0.000 0.866 11 D CB 0.231 41.181 40.800 0.249 0.000 0.913 11 D HN 0.325 nan 8.370 nan 0.000 0.523 12 E N 0.117 120.341 120.200 0.040 0.000 2.109 12 E HA 0.481 4.831 4.350 0.000 0.000 0.278 12 E C 0.469 177.051 176.600 -0.030 0.000 0.954 12 E CA -0.488 55.906 56.400 -0.009 0.000 0.779 12 E CB 1.859 31.535 29.700 -0.039 0.000 1.093 12 E HN 0.127 nan 8.360 nan 0.000 0.401 13 A N 4.393 127.196 122.820 -0.028 0.000 1.908 13 A HA -0.193 4.127 4.320 0.000 0.000 0.218 13 A C 1.949 179.486 177.584 -0.078 0.000 1.181 13 A CA 1.145 53.160 52.037 -0.037 0.000 0.627 13 A CB -0.385 18.600 19.000 -0.025 0.000 0.818 13 A HN 0.803 nan 8.150 nan 0.000 0.445 14 I N -0.577 119.935 120.570 -0.096 0.000 2.286 14 I HA -0.239 3.932 4.170 0.000 0.000 0.248 14 I C 2.186 178.162 176.117 -0.236 0.000 1.115 14 I CA 1.299 62.520 61.300 -0.133 0.000 1.392 14 I CB -0.037 37.895 38.000 -0.112 0.000 1.065 14 I HN 0.350 nan 8.210 nan 0.000 0.418 15 L N -0.463 120.581 121.223 -0.298 0.000 2.068 15 L HA -0.175 4.165 4.340 0.000 0.000 0.204 15 L C 2.470 178.915 176.870 -0.709 0.000 1.076 15 L CA 0.611 55.071 54.840 -0.634 0.000 0.753 15 L CB -0.670 41.096 42.059 -0.489 0.000 0.910 15 L HN 0.294 nan 8.230 nan 0.000 0.439 16 L N 0.187 121.253 121.223 -0.261 0.000 2.013 16 L HA -0.242 4.098 4.340 0.000 0.000 0.212 16 L C 2.361 179.190 176.870 -0.069 0.000 1.073 16 L CA 1.831 56.635 54.840 -0.061 0.000 0.753 16 L CB -0.469 41.602 42.059 0.020 0.000 0.890 16 L HN 0.107 nan 8.230 nan 0.000 0.432 17 L N -0.909 120.250 121.223 -0.106 0.000 2.046 17 L HA -0.208 4.132 4.340 0.000 0.000 0.208 17 L C 2.334 179.157 176.870 -0.078 0.000 1.077 17 L CA 1.513 56.313 54.840 -0.067 0.000 0.747 17 L CB -0.681 41.338 42.059 -0.067 0.000 0.896 17 L HN 0.350 nan 8.230 nan 0.000 0.432 18 D N -0.063 120.224 120.400 -0.189 0.000 2.084 18 D HA -0.207 4.433 4.640 0.000 0.000 0.194 18 D C 2.067 178.353 176.300 -0.024 0.000 0.990 18 D CA 1.589 55.482 54.000 -0.177 0.000 0.826 18 D CB -0.012 40.582 40.800 -0.343 0.000 0.971 18 D HN 0.123 nan 8.370 nan 0.000 0.453 19 F N 1.317 121.284 119.950 0.028 0.000 2.171 19 F HA 0.018 4.545 4.527 0.000 0.000 0.300 19 F C 2.507 178.336 175.800 0.048 0.000 1.090 19 F CA 0.778 58.812 58.000 0.056 0.000 1.293 19 F CB -1.083 37.962 39.000 0.076 0.000 1.013 19 F HN 0.126 nan 8.300 nan 0.000 0.486 20 E N 0.624 120.944 120.200 0.200 0.000 2.058 20 E HA -0.218 4.132 4.350 0.000 0.000 0.194 20 E C 2.324 178.991 176.600 0.111 0.000 0.997 20 E CA 1.929 58.407 56.400 0.129 0.000 0.801 20 E CB -0.072 29.677 29.700 0.082 0.000 0.746 20 E HN 0.423 nan 8.360 nan 0.000 0.450 21 S N -0.514 115.237 115.700 0.085 0.000 2.402 21 S HA -0.115 4.355 4.470 0.000 0.000 0.229 21 S C 2.101 176.758 174.600 0.095 0.000 1.021 21 S CA 1.446 59.689 58.200 0.072 0.000 0.974 21 S CB -0.571 62.653 63.200 0.040 0.000 0.800 21 S HN 0.175 nan 8.310 nan 0.000 0.484 22 T N 2.916 117.545 114.554 0.125 0.000 2.684 22 T HA 0.063 4.414 4.350 0.000 0.000 0.267 22 T C 1.671 176.470 174.700 0.165 0.000 1.036 22 T CA 1.638 63.824 62.100 0.144 0.000 1.148 22 T CB -0.504 68.478 68.868 0.189 0.000 0.863 22 T HN 0.330 nan 8.240 nan 0.000 0.436 23 L N 0.919 122.252 121.223 0.182 0.000 2.131 23 L HA -0.044 4.296 4.340 0.000 0.000 0.206 23 L C 3.041 180.089 176.870 0.297 0.000 1.087 23 L CA 1.423 56.414 54.840 0.253 0.000 0.767 23 L CB -0.884 41.260 42.059 0.141 0.000 0.917 23 L HN 0.429 nan 8.230 nan 0.000 0.441 24 T N -4.183 110.480 114.554 0.180 0.000 2.821 24 T HA -0.152 4.199 4.350 0.000 0.000 0.267 24 T C 1.480 176.230 174.700 0.083 0.000 1.046 24 T CA 1.152 63.329 62.100 0.129 0.000 1.139 24 T CB -0.340 68.581 68.868 0.088 0.000 0.871 24 T HN 0.137 nan 8.240 nan 0.000 0.454 25 D N 2.234 122.683 120.400 0.081 0.000 2.178 25 D HA 0.061 4.702 4.640 0.000 0.000 0.201 25 D C 2.175 178.496 176.300 0.034 0.000 0.980 25 D CA 1.318 55.349 54.000 0.051 0.000 0.842 25 D CB -0.520 40.313 40.800 0.055 0.000 0.948 25 D HN 0.622 nan 8.370 nan 0.000 0.472 26 A N -0.808 122.052 122.820 0.067 0.000 2.238 26 A HA 0.427 4.747 4.320 0.000 0.000 0.208 26 A C 1.765 179.232 177.584 -0.195 0.000 1.177 26 A CA 1.180 53.222 52.037 0.009 0.000 0.804 26 A CB 0.008 19.097 19.000 0.148 0.000 0.823 26 A HN 0.270 nan 8.150 nan 0.000 0.482 27 G N -2.268 106.435 108.800 -0.162 0.000 2.192 27 G HA2 -0.174 3.787 3.960 0.000 0.000 0.193 27 G HA3 -0.174 3.787 3.960 0.000 0.000 0.193 27 G C -0.046 174.677 174.900 -0.294 0.000 0.999 27 G CA -0.157 44.791 45.100 -0.254 0.000 0.659 27 G HN 0.270 nan 8.290 nan 0.000 0.503 28 F N 1.146 121.103 119.950 0.013 0.000 2.389 28 F HA 0.654 5.181 4.527 0.000 0.000 0.337 28 F C 1.241 177.050 175.800 0.014 0.000 1.112 28 F CA -0.702 57.305 58.000 0.012 0.000 1.192 28 F CB 0.742 39.750 39.000 0.013 0.000 1.185 28 F HN -0.069 nan 8.300 nan 0.000 0.552 29 L N 2.645 123.989 121.223 0.202 0.000 2.395 29 L HA 0.499 4.840 4.340 0.000 0.000 0.269 29 L C -0.583 176.366 176.870 0.131 0.000 1.133 29 L CA -0.748 54.168 54.840 0.127 0.000 0.812 29 L CB 1.200 43.309 42.059 0.083 0.000 1.125 29 L HN 0.276 nan 8.230 nan 0.000 0.452 30 V N 1.306 121.276 119.914 0.092 0.000 2.531 30 V HA 0.275 4.396 4.120 0.000 0.000 0.301 30 V C -0.084 176.038 176.094 0.047 0.000 1.034 30 V CA -0.562 61.779 62.300 0.068 0.000 0.865 30 V CB 1.983 33.852 31.823 0.076 0.000 0.995 30 V HN 0.731 nan 8.190 nan 0.000 0.424 31 T N 4.698 119.272 114.554 0.033 0.000 2.811 31 T HA 0.549 4.900 4.350 0.000 0.000 0.309 31 T C 0.220 174.936 174.700 0.026 0.000 1.005 31 T CA -0.109 62.005 62.100 0.024 0.000 0.955 31 T CB 0.832 69.709 68.868 0.014 0.000 0.970 31 T HN 0.862 nan 8.240 nan 0.000 0.496 32 A N 3.797 126.636 122.820 0.032 0.000 2.252 32 A HA 0.707 5.027 4.320 0.000 0.000 0.309 32 A C 0.336 177.938 177.584 0.031 0.000 1.285 32 A CA -0.667 51.395 52.037 0.043 0.000 0.900 32 A CB 0.140 19.169 19.000 0.050 0.000 1.157 32 A HN 0.805 nan 8.150 nan 0.000 0.536 33 V N 0.427 120.361 119.914 0.033 0.000 2.960 33 V HA 0.717 4.838 4.120 0.000 0.000 0.315 33 V C 0.387 176.498 176.094 0.029 0.000 1.087 33 V CA -0.274 62.032 62.300 0.009 0.000 0.982 33 V CB 1.824 33.630 31.823 -0.028 0.000 1.039 33 V HN 0.603 nan 8.190 nan 0.000 0.437 34 S N 1.184 116.887 115.700 0.004 0.000 2.540 34 S HA 0.330 4.800 4.470 0.000 0.000 0.218 34 S C 0.563 175.170 174.600 0.012 0.000 0.977 34 S CA 0.415 58.642 58.200 0.045 0.000 0.918 34 S CB -0.176 63.044 63.200 0.033 0.000 0.806 34 S HN 1.290 nan 8.310 nan 0.000 0.496 35 S N -1.069 114.511 115.700 -0.199 0.000 2.579 35 S HA 0.654 5.124 4.470 0.000 0.000 0.272 35 S C 0.968 174.979 174.600 -0.983 0.000 1.141 35 S CA -0.332 57.519 58.200 -0.580 0.000 0.843 35 S CB 1.096 64.116 63.200 -0.300 0.000 1.122 35 S HN 0.067 nan 8.310 nan 0.000 0.468 36 G N 0.713 108.502 108.800 -1.685 0.000 2.422 36 G HA2 0.089 4.049 3.960 0.000 0.000 0.218 36 G HA3 0.089 4.049 3.960 0.000 0.000 0.218 36 G C 1.429 176.090 174.900 -0.397 0.000 1.146 36 G CA 0.883 45.404 45.100 -0.965 0.000 0.769 36 G HN 1.229 nan 8.290 nan 0.000 0.547 37 A N 0.770 123.397 122.820 -0.321 0.000 1.902 37 A HA -0.013 4.308 4.320 0.000 0.000 0.217 37 A C 2.224 179.727 177.584 -0.135 0.000 1.181 37 A CA 2.315 54.254 52.037 -0.164 0.000 0.623 37 A CB -0.362 18.567 19.000 -0.119 0.000 0.818 37 A HN 0.332 nan 8.150 nan 0.000 0.443 38 K N 0.101 120.406 120.400 -0.159 0.000 2.097 38 K HA 0.070 4.391 4.320 0.000 0.000 0.205 38 K C 1.987 178.528 176.600 -0.098 0.000 1.050 38 K CA 1.449 57.671 56.287 -0.109 0.000 0.938 38 K CB -0.552 31.889 32.500 -0.099 0.000 0.718 38 K HN 0.330 nan 8.250 nan 0.000 0.442 39 A N 0.618 123.356 122.820 -0.136 0.000 1.908 39 A HA -0.129 4.191 4.320 0.000 0.000 0.218 39 A C 2.225 179.772 177.584 -0.061 0.000 1.181 39 A CA 1.756 53.738 52.037 -0.091 0.000 0.627 39 A CB -0.661 18.277 19.000 -0.103 0.000 0.818 39 A HN 0.337 nan 8.150 nan 0.000 0.445 40 I N -0.434 120.095 120.570 -0.068 0.000 2.315 40 I HA -0.135 4.035 4.170 0.000 0.000 0.248 40 I C 1.633 177.732 176.117 -0.030 0.000 1.117 40 I CA 0.563 61.841 61.300 -0.037 0.000 1.404 40 I CB -0.258 37.722 38.000 -0.032 0.000 1.071 40 I HN 0.513 nan 8.210 nan 0.000 0.419 44 K N 0.709 121.105 120.400 -0.006 0.000 2.366 44 K HA 0.025 4.345 4.320 0.000 0.000 0.198 44 K C 1.858 178.456 176.600 -0.003 0.000 1.044 44 K CA 1.266 57.551 56.287 -0.003 0.000 0.973 44 K CB 0.138 32.636 32.500 -0.004 0.000 0.767 44 K HN 0.389 nan 8.250 nan 0.000 0.475 45 S N -0.249 115.448 115.700 -0.005 0.000 2.515 45 S HA -0.009 4.461 4.470 0.000 0.000 0.231 45 S C 1.525 176.124 174.600 -0.001 0.000 0.987 45 S CA 0.757 58.955 58.200 -0.004 0.000 0.936 45 S CB -0.118 63.079 63.200 -0.005 0.000 0.766 45 S HN 0.422 nan 8.310 nan 0.000 0.528 46 G N 0.679 109.479 108.800 -0.001 0.000 2.157 46 G HA2 -0.084 3.877 3.960 0.000 0.000 0.248 46 G HA3 -0.084 3.877 3.960 0.000 0.000 0.248 46 G C 0.264 175.165 174.900 0.002 0.000 0.979 46 G CA -0.014 45.087 45.100 0.001 0.000 0.650 46 G HN 1.340 nan 8.290 nan 0.000 0.529 47 A N 0.166 122.987 122.820 0.001 0.000 2.531 47 A HA 0.659 4.979 4.320 0.000 0.000 0.236 47 A C 1.086 178.673 177.584 0.005 0.000 1.062 47 A CA 1.075 53.114 52.037 0.003 0.000 0.760 47 A CB 0.349 19.350 19.000 0.002 0.000 0.995 47 A HN 2.108 nan 8.150 nan 0.000 0.501 48 A N 2.852 125.677 122.820 0.008 0.000 2.410 48 A HA 0.529 4.850 4.320 0.000 0.000 0.292 48 A C -0.115 177.477 177.584 0.013 0.000 1.232 48 A CA 0.021 52.065 52.037 0.011 0.000 0.893 48 A CB -0.619 18.390 19.000 0.014 0.000 1.131 48 A HN 0.684 nan 8.150 nan 0.000 0.530 49 I N 2.303 122.878 120.570 0.008 0.000 2.436 49 I HA 0.277 4.447 4.170 0.000 0.000 0.289 49 I C -0.150 175.969 176.117 0.003 0.000 1.010 49 I CA -0.379 60.924 61.300 0.004 0.000 1.098 49 I CB 2.191 40.188 38.000 -0.005 0.000 1.266 49 I HN 0.633 nan 8.210 nan 0.000 0.434 50 D N 4.383 124.787 120.400 0.006 0.000 2.389 50 D HA 0.233 4.873 4.640 0.000 0.000 0.206 50 D C 0.606 176.895 176.300 -0.019 0.000 1.055 50 D CA 0.392 54.398 54.000 0.010 0.000 0.856 50 D CB 1.536 42.362 40.800 0.044 0.000 0.957 50 D HN 0.697 nan 8.370 nan 0.000 0.509 51 G N 0.034 108.804 108.800 -0.049 0.000 2.632 51 G HA2 0.449 4.409 3.960 0.000 0.000 0.292 51 G HA3 0.449 4.409 3.960 0.000 0.000 0.292 51 G C -1.677 173.162 174.900 -0.103 0.000 1.465 51 G CA -0.414 44.631 45.100 -0.092 0.000 0.824 51 G HN -0.078 nan 8.290 nan 0.000 0.509 52 V N 0.455 120.297 119.914 -0.121 0.000 2.531 52 V HA 0.626 4.747 4.120 0.000 0.000 0.301 52 V C -0.414 175.580 176.094 -0.167 0.000 1.034 52 V CA -0.754 61.475 62.300 -0.118 0.000 0.865 52 V CB 1.740 33.505 31.823 -0.097 0.000 0.995 52 V HN 0.664 nan 8.190 nan 0.000 0.424 53 V N 3.621 123.449 119.914 -0.143 0.000 2.350 53 V HA 0.627 4.747 4.120 0.000 0.000 0.285 53 V C 0.002 176.046 176.094 -0.084 0.000 1.014 53 V CA -0.183 62.017 62.300 -0.166 0.000 0.831 53 V CB 1.683 33.396 31.823 -0.183 0.000 1.000 53 V HN 0.936 nan 8.190 nan 0.000 0.433 54 T N 2.706 117.206 114.554 -0.091 0.000 2.886 54 T HA 0.395 4.745 4.350 0.000 0.000 0.292 54 T C -0.625 174.064 174.700 -0.018 0.000 1.012 54 T CA -0.562 61.560 62.100 0.036 0.000 0.982 54 T CB 1.411 70.343 68.868 0.107 0.000 1.018 54 T HN 0.649 nan 8.240 nan 0.000 0.451 55 D N 2.777 123.140 120.400 -0.062 0.000 2.406 55 D HA 0.142 4.782 4.640 0.000 0.000 0.234 55 D C 1.390 177.406 176.300 -0.473 0.000 1.196 55 D CA 0.123 53.917 54.000 -0.343 0.000 0.881 55 D CB 0.687 41.065 40.800 -0.704 0.000 1.205 55 D HN 0.495 nan 8.370 nan 0.000 0.453 56 I N 0.526 120.788 120.570 -0.514 0.000 2.339 56 I HA -0.052 4.118 4.170 0.000 0.000 0.245 56 I C 1.030 176.812 176.117 -0.558 0.000 1.096 56 I CA 0.775 61.678 61.300 -0.663 0.000 1.408 56 I CB 0.171 37.721 38.000 -0.750 0.000 1.092 56 I HN 0.028 nan 8.210 nan 0.000 0.423 57 R N 0.317 120.513 120.500 -0.506 0.000 2.346 57 R HA 0.509 4.849 4.340 0.000 0.000 0.311 57 R C -1.324 174.657 176.300 -0.532 0.000 0.983 57 R CA -0.444 55.448 56.100 -0.347 0.000 0.880 57 R CB 1.243 31.431 30.300 -0.188 0.000 1.100 57 R HN -0.085 nan 8.270 nan 0.000 0.453 58 F N -0.353 119.574 119.950 -0.037 0.000 2.613 58 F HA 0.306 4.833 4.527 0.001 0.000 0.342 58 F C 1.320 177.110 175.800 -0.016 0.000 1.066 58 F CA -0.873 57.114 58.000 -0.023 0.000 1.002 58 F CB 0.677 39.667 39.000 -0.016 0.000 1.319 58 F HN 0.469 nan 8.300 nan 0.000 0.495 59 C N -0.500 118.927 119.300 0.211 0.000 2.442 59 C HA -0.089 4.371 4.460 0.000 0.000 0.279 59 C C 1.005 176.055 174.990 0.099 0.000 1.237 59 C CA 0.610 59.693 59.018 0.109 0.000 1.722 59 C CB -1.108 26.681 27.740 0.082 0.000 2.056 59 C HN 0.737 nan 8.230 nan 0.000 0.469 60 Q N 2.469 122.329 119.800 0.100 0.000 2.227 60 Q HA 0.506 4.846 4.340 0.000 0.000 0.245 60 Q C -2.642 173.406 176.000 0.081 0.000 0.926 60 Q CA -1.462 54.378 55.803 0.061 0.000 0.895 60 Q CB 0.377 29.125 28.738 0.018 0.000 1.230 60 Q HN 0.270 nan 8.270 nan 0.000 0.450 61 P HA 0.194 nan 4.420 nan 0.000 0.272 61 P C -2.423 174.890 177.300 0.021 0.000 1.230 61 P CA -1.077 62.062 63.100 0.066 0.000 0.788 61 P CB -0.066 31.668 31.700 0.056 0.000 0.949 62 P HA 0.164 nan 4.420 nan 0.000 0.278 62 P C -0.547 176.843 177.300 0.150 0.000 1.258 62 P CA -0.140 63.006 63.100 0.076 0.000 0.811 62 P CB 0.391 32.127 31.700 0.059 0.000 1.063 63 D N -1.129 119.388 120.400 0.195 0.000 2.433 63 D HA 0.186 4.826 4.640 0.000 0.000 0.255 63 D C 1.599 178.047 176.300 0.246 0.000 1.226 63 D CA -0.524 53.622 54.000 0.244 0.000 1.015 63 D CB -0.609 40.274 40.800 0.139 0.000 1.091 63 D HN 0.407 nan 8.370 nan 0.000 0.527 64 G N -1.260 107.612 108.800 0.121 0.000 2.484 64 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 64 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 64 G C 0.992 175.987 174.900 0.158 0.000 1.130 64 G CA -0.106 45.076 45.100 0.137 0.000 0.784 64 G HN 0.639 nan 8.290 nan 0.000 0.543 65 W N 0.052 121.488 121.300 0.227 0.000 2.358 65 W HA -0.011 4.649 4.660 0.000 0.000 0.303 65 W C 2.790 179.410 176.519 0.167 0.000 1.208 65 W CA 0.719 58.170 57.345 0.178 0.000 1.274 65 W CB -0.030 29.462 29.460 0.052 0.000 1.138 65 W HN 0.185 nan 8.180 nan 0.000 0.515 66 Q N 0.888 120.895 119.800 0.345 0.000 2.083 66 Q HA -0.134 4.206 4.340 0.000 0.000 0.198 66 Q C 1.982 178.080 176.000 0.164 0.000 0.969 66 Q CA 1.911 57.843 55.803 0.215 0.000 0.838 66 Q CB -0.766 28.069 28.738 0.162 0.000 0.900 66 Q HN 0.152 nan 8.270 nan 0.000 0.436 67 V N 1.020 121.029 119.914 0.159 0.000 2.250 67 V HA -0.361 3.759 4.120 0.000 0.000 0.250 67 V C 2.317 178.477 176.094 0.110 0.000 1.060 67 V CA 2.141 64.505 62.300 0.107 0.000 1.030 67 V CB -1.482 30.407 31.823 0.109 0.000 0.643 67 V HN 0.520 nan 8.190 nan 0.000 0.445 68 A N -0.297 122.629 122.820 0.177 0.000 1.940 68 A HA -0.238 4.082 4.320 0.000 0.000 0.219 68 A C 2.370 180.036 177.584 0.137 0.000 1.176 68 A CA 1.930 54.060 52.037 0.154 0.000 0.631 68 A CB -0.500 18.678 19.000 0.295 0.000 0.814 68 A HN 0.555 nan 8.150 nan 0.000 0.446 69 R N -0.770 119.825 120.500 0.158 0.000 2.075 69 R HA -0.054 4.287 4.340 0.000 0.000 0.232 69 R C 2.047 178.390 176.300 0.071 0.000 1.126 69 R CA 1.371 57.537 56.100 0.110 0.000 0.963 69 R CB -0.608 29.757 30.300 0.108 0.000 0.858 69 R HN 0.408 nan 8.270 nan 0.000 0.435 70 V N 1.350 121.304 119.914 0.067 0.000 2.295 70 V HA -0.244 3.876 4.120 0.000 0.000 0.246 70 V C 2.546 178.657 176.094 0.030 0.000 1.049 70 V CA 1.973 64.297 62.300 0.041 0.000 1.024 70 V CB -0.790 31.052 31.823 0.033 0.000 0.648 70 V HN 0.384 nan 8.190 nan 0.000 0.447 71 A N -0.243 122.595 122.820 0.030 0.000 1.917 71 A HA -0.232 4.088 4.320 0.000 0.000 0.219 71 A C 2.333 179.927 177.584 0.016 0.000 1.182 71 A CA 1.707 53.753 52.037 0.015 0.000 0.633 71 A CB -0.441 18.561 19.000 0.003 0.000 0.819 71 A HN 0.412 nan 8.150 nan 0.000 0.448 72 R N -0.482 120.035 120.500 0.029 0.000 2.200 72 R HA 0.006 4.346 4.340 0.000 0.000 0.208 72 R C 1.771 178.085 176.300 0.022 0.000 1.033 72 R CA 1.076 57.192 56.100 0.027 0.000 1.000 72 R CB -0.423 29.901 30.300 0.040 0.000 0.906 72 R HN 0.737 nan 8.270 nan 0.000 0.462 73 E N 0.391 120.605 120.200 0.024 0.000 2.106 73 E HA -0.111 4.240 4.350 0.000 0.000 0.192 73 E C 1.878 178.486 176.600 0.013 0.000 0.984 73 E CA 0.964 57.375 56.400 0.018 0.000 0.806 73 E CB -0.039 29.673 29.700 0.020 0.000 0.750 73 E HN 0.246 nan 8.360 nan 0.000 0.458 74 I N 0.328 120.906 120.570 0.012 0.000 2.333 74 I HA -0.103 4.068 4.170 0.000 0.000 0.246 74 I C 0.736 176.858 176.117 0.008 0.000 1.106 74 I CA 0.654 61.959 61.300 0.008 0.000 1.411 74 I CB 0.399 38.403 38.000 0.007 0.000 1.082 74 I HN -0.043 nan 8.210 nan 0.000 0.420 75 D N 0.109 120.514 120.400 0.008 0.000 2.479 75 D HA 0.173 4.813 4.640 0.000 0.000 0.246 75 D C -1.999 174.307 176.300 0.009 0.000 1.336 75 D CA -2.094 51.911 54.000 0.007 0.000 0.967 75 D CB 1.700 42.502 40.800 0.005 0.000 1.275 75 D HN -0.152 nan 8.370 nan 0.000 0.577 76 P HA -0.095 nan 4.420 nan 0.000 0.223 76 P C 0.014 177.322 177.300 0.013 0.000 1.144 76 P CA 0.669 63.776 63.100 0.013 0.000 0.783 76 P CB 0.528 32.235 31.700 0.011 0.000 0.771 80 I N 2.266 122.766 120.570 -0.117 0.000 2.447 80 I HA 0.436 4.607 4.170 0.000 0.000 0.287 80 I C -0.586 175.357 176.117 -0.289 0.000 1.023 80 I CA -0.813 60.350 61.300 -0.229 0.000 1.083 80 I CB 2.107 39.960 38.000 -0.246 0.000 1.245 80 I HN 0.089 nan 8.210 nan 0.000 0.434 81 V N 7.380 127.082 119.914 -0.353 0.000 2.444 81 V HA 0.420 4.540 4.120 0.000 0.000 0.294 81 V C -0.756 175.108 176.094 -0.383 0.000 1.022 81 V CA -0.726 61.380 62.300 -0.322 0.000 0.850 81 V CB 1.689 33.340 31.823 -0.285 0.000 0.992 81 V HN 0.420 nan 8.190 nan 0.000 0.426 82 Y N 4.377 124.595 120.300 -0.137 0.000 2.334 82 Y HA 0.650 5.201 4.550 0.000 0.000 0.328 82 Y C 0.260 176.004 175.900 -0.261 0.000 1.130 82 Y CA -0.732 57.267 58.100 -0.169 0.000 1.163 82 Y CB 1.339 39.741 38.460 -0.096 0.000 1.207 82 Y HN 0.432 nan 8.280 nan 0.000 0.471 83 I N 2.829 123.350 120.570 -0.082 0.000 2.378 83 I HA 0.466 4.636 4.170 0.000 0.000 0.291 83 I C -0.540 175.553 176.117 -0.041 0.000 0.992 83 I CA -0.340 60.899 61.300 -0.102 0.000 1.154 83 I CB 1.478 39.436 38.000 -0.069 0.000 1.315 83 I HN 0.686 nan 8.210 nan 0.000 0.448 84 S N 3.002 118.714 115.700 0.020 0.000 2.564 84 S HA 0.708 5.178 4.470 0.000 0.000 0.274 84 S C 0.025 174.681 174.600 0.093 0.000 1.124 84 S CA -0.295 57.917 58.200 0.020 0.000 0.869 84 S CB 1.952 65.156 63.200 0.005 0.000 1.105 84 S HN 0.753 nan 8.310 nan 0.000 0.472 85 G N -0.526 108.329 108.800 0.092 0.000 2.815 85 G HA2 0.223 4.183 3.960 0.000 0.000 0.215 85 G HA3 0.223 4.183 3.960 0.000 0.000 0.215 85 G C 0.740 175.775 174.900 0.225 0.000 1.054 85 G CA -0.048 45.137 45.100 0.140 0.000 0.832 85 G HN 0.785 nan 8.290 nan 0.000 0.557 86 H N -0.019 119.063 119.070 0.020 0.000 2.343 86 H HA 0.482 5.038 4.556 0.000 0.000 0.322 86 H C 0.899 176.254 175.328 0.045 0.000 1.194 86 H CA 0.366 56.430 56.048 0.027 0.000 1.780 86 H CB 0.784 30.557 29.762 0.018 0.000 1.521 86 H HN 0.234 nan 8.280 nan 0.000 0.638 87 A N 0.658 123.584 122.820 0.176 0.000 2.280 87 A HA 0.504 4.825 4.320 0.000 0.000 0.320 87 A C 0.547 178.232 177.584 0.169 0.000 1.366 87 A CA 0.187 52.303 52.037 0.132 0.000 0.938 87 A CB 0.464 19.547 19.000 0.138 0.000 1.157 87 A HN 0.601 nan 8.150 nan 0.000 0.536 88 A N 2.340 125.237 122.820 0.129 0.000 2.147 88 A HA 0.211 4.531 4.320 0.000 0.000 0.211 88 A C 1.465 179.163 177.584 0.190 0.000 1.160 88 A CA 0.531 52.656 52.037 0.147 0.000 0.781 88 A CB -0.171 18.870 19.000 0.068 0.000 0.842 88 A HN 0.807 nan 8.150 nan 0.000 0.475 89 L N 0.113 121.421 121.223 0.142 0.000 2.552 89 L HA 0.062 4.403 4.340 0.000 0.000 0.227 89 L C 1.797 178.726 176.870 0.098 0.000 1.146 89 L CA 1.205 56.122 54.840 0.127 0.000 0.858 89 L CB -0.414 41.687 42.059 0.071 0.000 0.969 89 L HN 0.452 nan 8.230 nan 0.000 0.451 90 E N -1.805 118.467 120.200 0.121 0.000 2.204 90 E HA -0.290 4.060 4.350 0.000 0.000 0.195 90 E C 1.661 178.108 176.600 -0.254 0.000 0.990 90 E CA 1.157 57.552 56.400 -0.007 0.000 0.821 90 E CB -0.249 29.560 29.700 0.182 0.000 0.750 90 E HN 0.655 nan 8.360 nan 0.000 0.477 91 W N 1.648 122.825 121.300 -0.204 0.000 2.321 91 W HA -0.271 4.389 4.660 0.000 0.000 0.306 91 W C 2.293 178.636 176.519 -0.292 0.000 1.217 91 W CA 2.143 59.306 57.345 -0.303 0.000 1.257 91 W CB -0.317 29.149 29.460 0.009 0.000 1.145 91 W HN 0.020 nan 8.180 nan 0.000 0.509 92 A N -0.219 122.524 122.820 -0.129 0.000 1.978 92 A HA -0.240 4.080 4.320 0.000 0.000 0.220 92 A C 2.029 179.370 177.584 -0.405 0.000 1.170 92 A CA 2.723 54.582 52.037 -0.296 0.000 0.636 92 A CB -1.156 17.806 19.000 -0.063 0.000 0.810 92 A HN 0.427 nan 8.150 nan 0.000 0.448 93 S N -2.401 113.057 115.700 -0.403 0.000 2.505 93 S HA 0.139 4.610 4.470 0.000 0.000 0.216 93 S C 1.207 175.500 174.600 -0.511 0.000 1.018 93 S CA 0.236 58.208 58.200 -0.380 0.000 0.911 93 S CB -0.043 62.995 63.200 -0.272 0.000 0.818 93 S HN 0.566 nan 8.310 nan 0.000 0.497 94 N N 1.272 119.494 118.700 -0.798 0.000 2.317 94 N HA 0.199 4.940 4.740 0.000 0.000 0.199 94 N C 0.936 175.921 175.510 -0.875 0.000 1.145 94 N CA 0.463 52.894 53.050 -1.032 0.000 0.882 94 N CB 0.377 37.710 38.487 -1.922 0.000 1.113 94 N HN 0.465 nan 8.380 nan 0.000 0.486 95 G N 1.836 110.082 108.800 -0.923 0.000 2.594 95 G HA2 0.317 4.277 3.960 0.000 0.000 0.243 95 G HA3 0.317 4.277 3.960 0.000 0.000 0.243 95 G C 0.562 175.360 174.900 -0.170 0.000 1.229 95 G CA -0.267 44.572 45.100 -0.436 0.000 0.843 95 G HN -0.008 nan 8.290 nan 0.000 0.578 96 V N -0.228 119.815 119.914 0.215 0.000 2.953 96 V HA 0.526 4.646 4.120 0.000 0.000 0.304 96 V C -2.147 173.989 176.094 0.071 0.000 1.073 96 V CA -2.155 60.215 62.300 0.117 0.000 1.064 96 V CB 1.143 33.072 31.823 0.177 0.000 1.047 96 V HN 0.530 nan 8.190 nan 0.000 0.478 97 P HA 0.225 nan 4.420 nan 0.000 0.268 97 P C -0.327 177.028 177.300 0.091 0.000 1.205 97 P CA 0.462 63.576 63.100 0.023 0.000 0.771 97 P CB 0.105 31.806 31.700 0.002 0.000 0.858 98 D N -1.255 119.220 120.400 0.125 0.000 3.076 98 D HA -0.128 4.512 4.640 0.000 0.000 0.218 98 D C -0.013 176.393 176.300 0.176 0.000 1.156 98 D CA 1.291 55.373 54.000 0.136 0.000 0.921 98 D CB -1.656 39.190 40.800 0.076 0.000 1.113 98 D HN 0.538 nan 8.370 nan 0.000 0.418 99 S N -0.476 115.406 115.700 0.303 0.000 2.693 99 S HA 0.719 5.189 4.470 0.000 0.000 0.276 99 S C 0.374 175.182 174.600 0.346 0.000 1.192 99 S CA -0.778 57.617 58.200 0.325 0.000 0.994 99 S CB 2.296 65.815 63.200 0.532 0.000 1.012 99 S HN 0.230 nan 8.310 nan 0.000 0.550 100 I N 0.897 121.551 120.570 0.140 0.000 2.509 100 I HA 0.492 4.662 4.170 0.000 0.000 0.293 100 I C -0.761 175.277 176.117 -0.132 0.000 1.020 100 I CA -0.821 60.435 61.300 -0.073 0.000 1.088 100 I CB 1.863 39.788 38.000 -0.126 0.000 1.267 100 I HN 0.658 nan 8.210 nan 0.000 0.430 101 I N 6.721 127.031 120.570 -0.432 0.000 2.433 101 I HA 0.437 4.607 4.170 0.000 0.000 0.292 101 I C -1.246 174.663 176.117 -0.346 0.000 1.001 101 I CA -0.605 60.495 61.300 -0.333 0.000 1.119 101 I CB 1.235 38.943 38.000 -0.486 0.000 1.289 101 I HN 0.442 nan 8.210 nan 0.000 0.438 102 L N 7.142 128.156 121.223 -0.349 0.000 2.272 102 L HA 0.479 4.819 4.340 0.000 0.000 0.289 102 L C -0.216 176.525 176.870 -0.215 0.000 1.032 102 L CA -0.471 54.092 54.840 -0.461 0.000 0.810 102 L CB 1.504 42.903 42.059 -1.101 0.000 1.205 102 L HN 0.603 nan 8.230 nan 0.000 0.422 103 E N 4.134 124.308 120.200 -0.044 0.000 2.174 103 E HA 0.236 4.586 4.350 0.000 0.000 0.282 103 E C -0.753 176.011 176.600 0.273 0.000 0.992 103 E CA -0.746 55.709 56.400 0.092 0.000 0.803 103 E CB 1.061 30.782 29.700 0.036 0.000 1.090 103 E HN 0.380 nan 8.360 nan 0.000 0.396 104 K N 4.952 125.526 120.400 0.290 0.000 2.436 104 K HA 0.150 4.470 4.320 0.000 0.000 0.275 104 K C -1.979 174.683 176.600 0.103 0.000 0.999 104 K CA -1.228 55.177 56.287 0.197 0.000 0.980 104 K CB 0.225 32.786 32.500 0.103 0.000 0.919 104 K HN 0.477 nan 8.250 nan 0.000 0.484 105 P HA 0.195 nan 4.420 nan 0.000 0.284 105 P C -1.082 176.264 177.300 0.078 0.000 1.253 105 P CA -0.323 62.765 63.100 -0.021 0.000 0.800 105 P CB 0.417 32.099 31.700 -0.029 0.000 0.961 106 F N -1.495 118.472 119.950 0.028 0.000 2.613 106 F HA 0.707 5.234 4.527 0.000 0.000 0.314 106 F C -0.031 175.790 175.800 0.034 0.000 1.075 106 F CA -1.064 56.940 58.000 0.007 0.000 0.945 106 F CB 0.901 39.879 39.000 -0.036 0.000 1.310 106 F HN 0.348 nan 8.300 nan 0.000 0.467 107 T N -1.944 112.752 114.554 0.235 0.000 2.912 107 T HA 0.337 4.687 4.350 0.000 0.000 0.280 107 T C 1.067 175.897 174.700 0.216 0.000 0.989 107 T CA 0.000 62.183 62.100 0.139 0.000 0.995 107 T CB 1.240 70.166 68.868 0.097 0.000 1.077 107 T HN 0.969 nan 8.240 nan 0.000 0.531 108 S N 0.972 116.763 115.700 0.151 0.000 2.370 108 S HA -0.160 4.311 4.470 0.000 0.000 0.226 108 S C 2.394 177.075 174.600 0.135 0.000 1.033 108 S CA 0.904 59.202 58.200 0.162 0.000 1.011 108 S CB -1.335 61.936 63.200 0.119 0.000 0.852 108 S HN 1.060 nan 8.310 nan 0.000 0.457 109 A N 1.574 124.456 122.820 0.103 0.000 1.902 109 A HA -0.137 4.184 4.320 0.000 0.000 0.217 109 A C 2.368 179.991 177.584 0.063 0.000 1.181 109 A CA 1.593 53.676 52.037 0.076 0.000 0.623 109 A CB -0.860 18.175 19.000 0.058 0.000 0.818 109 A HN 0.643 nan 8.150 nan 0.000 0.443 110 Q N -1.243 118.603 119.800 0.078 0.000 2.084 110 Q HA -0.171 4.170 4.340 0.000 0.000 0.202 110 Q C 2.114 178.091 176.000 -0.038 0.000 0.978 110 Q CA 1.517 57.337 55.803 0.029 0.000 0.844 110 Q CB -0.310 28.467 28.738 0.065 0.000 0.898 110 Q HN 0.600 nan 8.270 nan 0.000 0.426 111 L N 0.657 121.883 121.223 0.004 0.000 2.017 111 L HA -0.156 4.184 4.340 0.000 0.000 0.208 111 L C 1.954 178.787 176.870 -0.061 0.000 1.073 111 L CA 1.600 56.384 54.840 -0.094 0.000 0.745 111 L CB -0.399 41.657 42.059 -0.005 0.000 0.894 111 L HN 0.193 nan 8.230 nan 0.000 0.432 112 I N -0.882 119.704 120.570 0.027 0.000 2.163 112 I HA -0.325 3.845 4.170 0.000 0.000 0.243 112 I C 2.220 178.370 176.117 0.054 0.000 1.085 112 I CA 1.815 63.161 61.300 0.078 0.000 1.347 112 I CB -0.809 37.265 38.000 0.125 0.000 1.044 112 I HN 0.281 nan 8.210 nan 0.000 0.408 113 T N 0.718 115.288 114.554 0.025 0.000 2.720 113 T HA -0.177 4.173 4.350 0.000 0.000 0.268 113 T C 2.050 176.737 174.700 -0.020 0.000 1.037 113 T CA 1.478 63.584 62.100 0.011 0.000 1.144 113 T CB -0.363 68.507 68.868 0.003 0.000 0.864 113 T HN 0.491 nan 8.240 nan 0.000 0.444 114 A N 0.912 123.691 122.820 -0.068 0.000 1.873 114 A HA -0.024 4.297 4.320 0.000 0.000 0.215 114 A C 2.607 180.131 177.584 -0.099 0.000 1.186 114 A CA 1.320 53.295 52.037 -0.104 0.000 0.616 114 A CB -0.994 17.898 19.000 -0.179 0.000 0.823 114 A HN 0.344 nan 8.150 nan 0.000 0.442 115 V N -0.102 119.737 119.914 -0.125 0.000 2.307 115 V HA -0.206 3.914 4.120 0.000 0.000 0.245 115 V C 2.816 178.876 176.094 -0.058 0.000 1.045 115 V CA 2.343 64.541 62.300 -0.171 0.000 1.024 115 V CB -0.799 30.814 31.823 -0.351 0.000 0.651 115 V HN 0.557 nan 8.190 nan 0.000 0.449 116 S N -0.685 115.042 115.700 0.046 0.000 2.356 116 S HA -0.260 4.210 4.470 0.000 0.000 0.223 116 S C 1.988 176.627 174.600 0.065 0.000 1.032 116 S CA 1.540 59.822 58.200 0.136 0.000 1.005 116 S CB -0.322 62.972 63.200 0.157 0.000 0.867 116 S HN 0.639 nan 8.310 nan 0.000 0.449 117 Q N 0.446 120.262 119.800 0.027 0.000 2.124 117 Q HA -0.006 4.334 4.340 0.000 0.000 0.202 117 Q C 2.178 178.185 176.000 0.011 0.000 0.977 117 Q CA 1.000 56.812 55.803 0.016 0.000 0.850 117 Q CB -0.317 28.422 28.738 0.002 0.000 0.901 117 Q HN 0.480 nan 8.270 nan 0.000 0.429 118 L N 0.108 121.328 121.223 -0.005 0.000 2.072 118 L HA -0.177 4.163 4.340 0.000 0.000 0.205 118 L C 2.256 179.129 176.870 0.004 0.000 1.079 118 L CA 0.773 55.608 54.840 -0.008 0.000 0.752 118 L CB -0.342 41.697 42.059 -0.033 0.000 0.906 118 L HN 0.247 nan 8.230 nan 0.000 0.436 119 L N -0.186 121.046 121.223 0.015 0.000 2.046 119 L HA -0.222 4.118 4.340 0.000 0.000 0.208 119 L C 2.260 179.154 176.870 0.040 0.000 1.077 119 L CA 1.075 55.938 54.840 0.039 0.000 0.747 119 L CB -0.618 41.494 42.059 0.089 0.000 0.896 119 L HN 0.341 nan 8.230 nan 0.000 0.432 120 N N 0.174 118.899 118.700 0.041 0.000 2.309 120 N HA -0.102 4.639 4.740 0.000 0.000 0.182 120 N C 1.743 177.267 175.510 0.023 0.000 1.018 120 N CA 1.302 54.372 53.050 0.033 0.000 0.876 120 N CB -0.244 38.263 38.487 0.032 0.000 0.972 120 N HN 0.298 nan 8.380 nan 0.000 0.434 121 A N 0.798 123.630 122.820 0.020 0.000 2.168 121 A HA 0.006 4.327 4.320 0.000 0.000 0.215 121 A C 2.046 179.640 177.584 0.017 0.000 1.152 121 A CA 0.466 52.514 52.037 0.017 0.000 0.716 121 A CB -0.178 18.832 19.000 0.017 0.000 0.794 121 A HN 0.184 nan 8.150 nan 0.000 0.465 122 R N -0.305 120.206 120.500 0.017 0.000 2.148 122 R HA 0.006 4.347 4.340 0.000 0.000 0.223 122 R C -0.172 176.137 176.300 0.015 0.000 1.088 122 R CA 0.677 56.786 56.100 0.016 0.000 0.985 122 R CB -0.190 30.119 30.300 0.016 0.000 0.880 122 R HN 0.507 nan 8.270 nan 0.000 0.451 123 E N 0.000 120.209 120.200 0.016 0.000 2.725 123 E HA 0.000 4.350 4.350 0.000 0.000 0.291 123 E CA 0.000 56.408 56.400 0.013 0.000 0.976 123 E CB 0.000 29.707 29.700 0.012 0.000 0.812 123 E HN 0.000 nan 8.360 nan 0.000 0.440